Metal phosphide CuP₂ as a promising thermoelectric material: an insight from a first-principles study

Abstract

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

Crystallize it before it diffuses: Kinetic stabilization of thin-film phosphorus-rich semiconductor CuP2

“…CuP 2 has recently been proposed as a potential thermoelectric material. 12,13 Our measurements on a CuP 2−y film confirm that the lattice contribution to its thermal conductivity is indeed sufficiently low for thermoelectric applications. However, the thermoelectric figure of merit zT at room temperature is still low for all investigated compositions (Fig 7(d)) due to low power factors (Fig S8, Supporting Information).…”

“…Similar to other P-rich phosphides, bulk synthesis of CuP 2 as a single-crystal or powder is well established [5][6][7][8][9][10] but there are no reports of thin-film growth. CuP 2 is a semiconductor that has been proposed as a solar absorber, 11 thermoelectric material, 12,13 electrocatalyst for hydrogen-and oxygen evolution, 14 and as a component in composite anode materials for Li- [15][16][17] and Na-based batteries. 18,19 Although CuP 2 has been incorporated in electrochemical devices, its optoelectronic and thermoelectric characterization is incomplete.…”

Superior thermoelectric properties of ternary chalcogenides CsAg5Q3 (Q = Te, Se) predicted using first-principles calculations

“…56 The constant relaxation time approximation (CRTA) was applied, using the carrier lifetime τ set to be a single and isotopic value. In this work, we assessed the carrier lifetime τ for CsAg 5 Q 3 as a function of temperature within the deformation potential theory (DPT), 57,58 by considering the influence of acoustic phonon modes on electronic bands with the following equation, 57–59 where C , D and m * are the elastic constant, deformation potential and effective mass of carrier, respectively. We calculated the electronic band structures using a denser k -point mesh of 16 × 16 × 48, from which the effective mass m * was obtained within the single band approximation.…”

High thermoelectric performance in metal phosphides MP2 (M = Co, Rh and Ir): a theoretical prediction from first-principles calculations

“…In this work, we assessed the relaxation time of charge carrier by use of the deformation potential theory (DPT), which is a key quantity for determining the electronic transport properties. Within this approach, the relaxation time s is calculated as a function of temperature by considering the electron-phonon interactions mainly contributed from the acoustic phonon modes with the following formula, 37,46…”

“…In the meantime, first-principles calculations revealed that the ZT value of CuP 2 can reach over 1.3 at 700 K by optimizing the hole concentration, highlighting a certain possibility of applying metal phosphides to thermoelectric devices. 37 …”